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Compound Detail

CHEMBL127006

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COc1cccc2c1CCCC2CCCN1CCCC(C)(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127006
Phase Preclinical
Structure Type MOL
InChI Key XBELINVRDYBWOG-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

315.5
MW (Da)
5.02
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.76
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H33NO
MW 315.50
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.09

Activity Summary

IC50 6 meas. best 10.05
Ki 3 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 IC50 10.05 9.48 0.1 3
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 9.4 9.4 0.4 1
Glutamate NMDA receptor
CHEMBL1907608
 Ki 7.47 7.47 34.2 1
Sigma 2 receptor
CHEMBL613288
 IC50 6.96 6.9133 111.0 3
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.05 6.05 898.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 IC50 = 0.089 nM 10.05 Evaluated for the binding affinity towards sigma 1 receptor by displacing the ra... 9767631
Adrenergic receptor alpha-1 Ki = 0.4 nM 9.4 Binding affinity was tested on Alpha-1 adrenergic receptor using radioligand [3H... 8863803
Sigma non-opioid intracellular receptor 1 IC50 = 0.48 nM 9.32 Evaluated for the binding affinity towards sigma 1 receptor by displacing the ra... 9767631
Sigma non-opioid intracellular receptor 1 IC50 = 0.85 nM 9.07 Evaluated for the binding affinity towards sigma 1 receptor by displacing the ra... 9767631
Glutamate NMDA receptor Ki = 34.2 nM 7.47 Binding affinity was tested on Phencyclidine binding assay. 8863803
Sigma 2 receptor IC50 = 111.0 nM 6.96 Evaluated for the binding affinity towards sigma 2 receptor by displacing the ra... 9767631
Sigma 2 receptor IC50 = 119.0 nM 6.92 Evaluated for the binding affinity towards sigma 2 receptor by displacing the ra... 9767631
Sigma 2 receptor IC50 = 138.0 nM 6.86 Evaluated for the binding affinity towards sigma 2 receptor by displacing the ra... 9767631
5-hydroxytryptamine receptor 1A Ki = 898.0 nM 6.05 Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand... 8863803

Literature References

PubMed DOI Target Context # Activities
9767631 10.1021/jm970692a Sigma non-opioid intracellular receptor 1 6
9767631 10.1021/jm970692a Sigma 2 receptor 3
8863803 10.1021/jm9508898 Adrenergic receptor alpha-1 1
8863803 10.1021/jm9508898 5-hydroxytryptamine receptor 1A 1
8863803 10.1021/jm9508898 Glutamate NMDA receptor 1
8863803 10.1021/jm9508898 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine